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Chemical ID: 5810986
Chemical ID:
5810986
Name [?]:
None
SMILES [?]:
CCC(C)(C#C)NC(=O)c1cc2c3ccccc3ccc2oc1=O
InChi [?]:
InChI=1/C20H17NO3/c1-4-20(3,5-2)21-18(22)16-12-15-14-9-7-6-8-13(14)10-11-17(15)24-19(16)23/h1,6-12H,5H2,2-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:6,1,4,5,2,16,15,17,14,19,20,11,18,13,12,10,21,8,23,3,7,9,24,22/rA:24cCCCCCCNCOCCCCCCCCCCCCOCO/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;d10;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;d12s20;s21;s10s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.87346 |
Area: | 518.792 |
Solvation: | -4.09634 |
Coulombic: | -42.8052 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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